***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 2 # # S_opt.dat, S7a_1.pao # # # Sbcc_opt.dat, S7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name S7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile S7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 16 max.occupied.N 3 total.electron 16.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.10 # default=1.0 pcc.ratio.origin 9.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 45.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-232.9262447365701 (Hartree) NormRD= 0.2064422237197 SCF= 2 Eeigen=-233.4950441870845 (Hartree) NormRD= 0.2712753577056 SCF= 3 Eeigen=-233.4882996156847 (Hartree) NormRD= 0.2707722469883 SCF= 4 Eeigen=-229.7384232124863 (Hartree) NormRD= 0.0472517167158 SCF= 5 Eeigen=-229.1473016846157 (Hartree) NormRD= 0.0054636592648 SCF= 6 Eeigen=-229.0541622010116 (Hartree) NormRD= 0.0003543107820 SCF= 7 Eeigen=-228.9879154328781 (Hartree) NormRD= 0.0000131580999 SCF= 8 Eeigen=-228.9874584041167 (Hartree) NormRD= 0.0000005484055 SCF= 9 Eeigen=-228.9815824667254 (Hartree) NormRD= 0.0000000268192 SCF= 10 Eeigen=-228.9830256960181 (Hartree) NormRD= 0.0000000029008 SCF= 11 Eeigen=-228.9821475404153 (Hartree) NormRD= 0.0000000004464 SCF= 12 Eeigen=-228.9824948961973 (Hartree) NormRD= 0.0000000000877 SCF= 13 Eeigen=-228.9824214988717 (Hartree) NormRD= 0.0000000000114 SCF= 14 Eeigen=-228.9824191906411 (Hartree) NormRD= 0.0000000000102 SCF= 15 Eeigen=-228.9824191210382 (Hartree) NormRD= 0.0000000000101 SCF= 16 Eeigen=-228.9824190515526 (Hartree) NormRD= 0.0000000000101 SCF= 17 Eeigen=-228.9824189821907 (Hartree) NormRD= 0.0000000000101 SCF= 18 Eeigen=-228.9824189129537 (Hartree) NormRD= 0.0000000000100 SCF= 19 Eeigen=-228.9824188438398 (Hartree) NormRD= 0.0000000000100 SCF= 20 Eeigen=-228.9824187748494 (Hartree) NormRD= 0.0000000000099 SCF= 21 Eeigen=-228.9824187059805 (Hartree) NormRD= 0.0000000000099 SCF= 22 Eeigen=-228.9824186372372 (Hartree) NormRD= 0.0000000000099 SCF= 23 Eeigen=-228.9824185686157 (Hartree) NormRD= 0.0000000000098 SCF= 24 Eeigen=-228.9824185001153 (Hartree) NormRD= 0.0000000000098 SCF= 25 Eeigen=-228.9824184317375 (Hartree) NormRD= 0.0000000000098 SCF= 26 Eeigen=-228.9824183634821 (Hartree) NormRD= 0.0000000000097 SCF= 27 Eeigen=-228.9824182953468 (Hartree) NormRD= 0.0000000000097 SCF= 28 Eeigen=-228.9824182273366 (Hartree) NormRD= 0.0000000000097 SCF= 29 Eeigen=-228.9824181594467 (Hartree) NormRD= 0.0000000000096 SCF= 30 Eeigen=-228.9824180916779 (Hartree) NormRD= 0.0000000000096 SCF= 31 Eeigen=-228.9824180240286 (Hartree) NormRD= 0.0000000000096 SCF= 32 Eeigen=-228.9824179564998 (Hartree) NormRD= 0.0000000000095 SCF= 33 Eeigen=-228.9824178890941 (Hartree) NormRD= 0.0000000000095 SCF= 34 Eeigen=-228.9824178218057 (Hartree) NormRD= 0.0000000000095 SCF= 35 Eeigen=-228.9824177546391 (Hartree) NormRD= 0.0000000000094 SCF= 36 Eeigen=-228.9824176875908 (Hartree) NormRD= 0.0000000000094 SCF= 37 Eeigen=-228.9824176206631 (Hartree) NormRD= 0.0000000000094 SCF= 38 Eeigen=-228.9824175538537 (Hartree) NormRD= 0.0000000000093 SCF= 39 Eeigen=-228.9824174871660 (Hartree) NormRD= 0.0000000000093 SCF= 40 Eeigen=-228.9824174205962 (Hartree) NormRD= 0.0000000000093 SCF= 41 Eeigen=-228.9824173541445 (Hartree) NormRD= 0.0000000000092 SCF= 42 Eeigen=-228.9824172878125 (Hartree) NormRD= 0.0000000000092 SCF= 43 Eeigen=-228.9824172215962 (Hartree) NormRD= 0.0000000000092 SCF= 44 Eeigen=-228.9824171555005 (Hartree) NormRD= 0.0000000000091 SCF= 45 Eeigen=-228.9824170895198 (Hartree) NormRD= 0.0000000000091 SCF= 46 Eeigen=-228.9824170236595 (Hartree) NormRD= 0.0000000000091 SCF= 47 Eeigen=-228.9824169579162 (Hartree) NormRD= 0.0000000000090 SCF= 48 Eeigen=-228.9824168922901 (Hartree) NormRD= 0.0000000000090 SCF= 49 Eeigen=-228.9824168267816 (Hartree) NormRD= 0.0000000000090 SCF= 50 Eeigen=-228.9824167613891 (Hartree) NormRD= 0.0000000000089 SCF= 51 Eeigen=-228.9824166961139 (Hartree) NormRD= 0.0000000000089 SCF= 52 Eeigen=-228.9824166309548 (Hartree) NormRD= 0.0000000000089 SCF= 53 Eeigen=-228.9824165659126 (Hartree) NormRD= 0.0000000000088 SCF= 54 Eeigen=-228.9824165009880 (Hartree) NormRD= 0.0000000000088 SCF= 55 Eeigen=-228.9824164361769 (Hartree) NormRD= 0.0000000000088 SCF= 56 Eeigen=-228.9824163714820 (Hartree) NormRD= 0.0000000000088 SCF= 57 Eeigen=-228.9824163069014 (Hartree) NormRD= 0.0000000000087 SCF= 58 Eeigen=-228.9824162424363 (Hartree) NormRD= 0.0000000000087 SCF= 59 Eeigen=-228.9824161780859 (Hartree) NormRD= 0.0000000000087 SCF= 60 Eeigen=-228.9824161138513 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -88.3624007933282 n= 2 l= 0 -7.7688219282622 n= 2 l= 1 -5.7429855195493 n= 3 l= 0 -0.6279154299695 n= 3 l= 1 -0.2515566733589 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -228.9824161138513 Ekin = 400.5453901468333 EHart = 177.4015151303277 Exc = -25.4450224068471 Eec = -951.5071798973398 Etot = Ekin + EHart + Exc + Eec Etot = -399.0052970270259 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.62792096854840 l mu 0 1 0.08952722005710 l mu 0 2 0.61995460900815 l mu 0 3 1.42311380345903 l mu 0 4 2.46178095347898 l mu 0 5 3.70666326035249 l mu 0 6 5.13103980511544 l mu 0 7 6.72250937028959 l mu 0 8 8.49637651568830 l mu 0 9 10.48000401531874 l mu 0 10 12.68591760249245 l mu 0 11 15.11077917052935 l mu 0 12 17.74831374515674 l mu 0 13 20.59626945638278 l mu 0 14 23.65563252464185 l mu 1 0 -0.25155744332129 l mu 1 1 0.20149152871536 l mu 1 2 0.76614598200797 l mu 1 3 1.58147690872816 l mu 1 4 2.62733413267122 l mu 1 5 3.88901734029422 l mu 1 6 5.36004911475888 l mu 1 7 7.04095165666656 l mu 1 8 8.93511247085721 l mu 1 9 11.04392744632231 l mu 1 10 13.36586874856307 l mu 1 11 15.89886740598291 l mu 1 12 18.64237415470490 l mu 1 13 21.59715441625811 l mu 1 14 24.76382920132231 l mu 2 0 0.15665889463952 l mu 2 1 0.46631329271181 l mu 2 2 1.02849487777702 l mu 2 3 1.82335726068896 l mu 2 4 2.84825193108616 l mu 2 5 4.10390825822137 l mu 2 6 5.59288164981377 l mu 2 7 7.31525258024006 l mu 2 8 9.26775229561688 l mu 2 9 11.44481208327459 l mu 2 10 13.84043183018988 l mu 2 11 16.45022072742437 l mu 2 12 19.27265664573512 l mu 2 13 22.30867951226657 l mu 2 14 25.55984697193804 l mu 3 0 0.40399326121129 l mu 3 1 0.93274332711036 l mu 3 2 1.66601272971883 l mu 3 3 2.64038880390747 l mu 3 4 3.85728360699977 l mu 3 5 5.29848242078686 l mu 3 6 6.95275451692031 l mu 3 7 8.82583040763551 l mu 3 8 10.92085317338118 l mu 3 9 13.23063654683192 l mu 3 10 15.75118346189183 l mu 3 11 18.48475351751435 l mu 3 12 21.43209259764067 l mu 3 13 24.59214158105891 l mu 3 14 27.96460612139687 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15